1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]ethan-1-one

• ChemBase ID: 576374
• Molecular Formular: C25H25FN6O2S
• Molecular Mass: 492.5684032
• Monoisotopic Mass: 492.17437329
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)COc2nnc(N(Cc3ccc(F)cc3)C)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN(c1ccc(nn1)OCC(=O)N1CCN(CC1)c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C25H25FN6O2S/c1-30(16-18-6-8-19(26)9-7-18)22-10-11-23(29-28-22)34-17-24(33)31-12-14-32(15-13-31)25-27-20-4-2-3-5-21(20)35-25/h2-11H,12-17H2,1H3
• InChIKey: WLDGUCPVFSQDCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]ethan-1-one
• IUPAC Traditional name: 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]ethanone
• Synonyms: 6-{2-[4-(1,3-benzothiazol-2-yl)-1-piperazinyl]-2-oxoethoxy}-N-(4-fluorobenzyl)-N-methyl-3-pyridazinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.501259
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.462329
• LogD (pH = 7.4): 4.4633617
• Log P: 4.4633746
• Molar Refractivity: 134.905 cm^3
• Polarizability: 50.860397 Å^3
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.58
• LOG S: -6.0
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 7